CID 171990260

Cyanopeptolin cp981

Structural Information

Molecular Formula
C52H67N7O12
SMILES
CCCCCC(=O)NC(CC(=O)O)C(=O)NC1C(OC(=O)C(NC(=O)C(N(C(=O)C(N2C(CCC(C2=O)NC(=O)C(NC1=O)CC3=CC=CC=C3)O)CC4=CC=CC=C4)C)CC5=CC=CC=C5)C(C)C)C
InChI
InChI=1S/C52H67N7O12/c1-6-7-11-24-41(60)53-38(30-43(62)63)47(65)57-45-32(4)71-52(70)44(31(2)3)56-48(66)39(28-34-20-14-9-15-21-34)58(5)51(69)40(29-35-22-16-10-17-23-35)59-42(61)26-25-36(50(59)68)54-46(64)37(55-49(45)67)27-33-18-12-8-13-19-33/h8-10,12-23,31-32,36-40,42,44-45,61H,6-7,11,24-30H2,1-5H3,(H,53,60)(H,54,64)(H,55,67)(H,56,66)(H,57,65)(H,62,63)
InChIKey
CJTSFEPFANHBEL-UHFFFAOYSA-N
Compound name
3-(hexanoylamino)-4-oxo-4-[(2,5,15-tribenzyl-21-hydroxy-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-8-propan-2-yl-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl)amino]butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

981.48474 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 982.49202 308.6
[M+Na]+ 1004.4740 311.5
[M-H]- 980.47746 301.8
[M+NH4]+ 999.51856 307.0
[M+K]+ 1020.4479 289.4
[M+H-H2O]+ 964.48200 279.2
[M+HCOO]- 1026.4829 307.1
[M+CH3COO]- 1040.4986 309.3
[M+Na-2H]- 1002.4594 321.2
[M]+ 981.48419 327.4
[M]- 981.48529 327.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.